3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
0.7663 1.1430 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 -2.3013 0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 2.5563 -0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 -3.4592 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6131 0.0249 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5848 1.4747 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 0.0547 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 -1.1108 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 0.1555 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0523 -0.7272 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 0.6667 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 -1.0696 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 1.3389 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -2.3821 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2919 -1.3890 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2017 1.4481 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5303 -1.1333 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5840 1.2848 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 0.0564 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 -0.6265 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 0.7659 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 3.2290 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 -2.4704 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 2.5279 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0429 -2.0880 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 2.2086 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4276 -1.1346 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 2.5793 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 3.5751 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 4.0984 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9493 0.9349 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 2.4219 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 14 2 0 0 0 0
5 19 1 0 0 0 0
5 31 1 0 0 0 0
6 21 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
15 20 2 0 0 0 0
15 23 1 0 0 0 0
16 21 2 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,9-dihydroxy-1-methoxy-[1]benzofuro[3,2-c]chromen-6-one
4.2 InChl
InChI=1S/C16H10O6/c1-20-11-5-8(18)6-12-14(11)15-13(16(19)22-12)9-3-2-7(17)4-10(9)21-15/h2-6,17-18H,1H3
4.3 InChlKey
OVLUQDOJWGTPHA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 近东罂粟 |
Oriental Poppy |
Papaver orientale |
7. 相关靶点
8. 相关疾病
